3-[(1-methylimidazol-2-yl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole

C14H15N5S — CID 71937967

IUPAC3-[(1-methylimidazol-2-yl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole
SMILESCc1ccc(-c2nc(SCc3nccn3C)n[nH]2)cc1
InChIInChI=1S/C14H15N5S/c1-10-3-5-11(6-4-10)13-16-14(18-17-13)20-9-12-15-7-8-19(12)2/h3-8H,9H2,1-2H3,(H,16,17,18)
InChIKeyDPBMEOKRWLYJIR-UHFFFAOYSA-N
MW285.38 g/mol
LogP2.81
Rot. Bonds4

About 3-[(1-methylimidazol-2-yl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole

3-[(1-methylimidazol-2-yl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole (PubChem CID 71937967) has the molecular formula C14H15N5S and a molecular weight of 285.38 g/mol. Its IUPAC name is 3-[(1-methylimidazol-2-yl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(1-methylimidazol-2-yl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole
PubChem CID71937967
Molecular FormulaC14H15N5S
Molecular Weight285.38 g/mol
Exact Mass285.10
IUPAC Name3-[(1-methylimidazol-2-yl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole
SMILESCc1ccc(-c2nc(SCc3nccn3C)n[nH]2)cc1
InChIInChI=1S/C14H15N5S/c1-10-3-5-11(6-4-10)13-16-14(18-17-13)20-9-12-15-7-8-19(12)2/h3-8H,9H2,1-2H3,(H,16,17,18)
InChIKeyDPBMEOKRWLYJIR-UHFFFAOYSA-N
XLogP2.81
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole
CID 17451835
3-methyl-5-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 31488393
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole
CID 5030402
2-(4-methylphenyl)-4-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 7818447
5-(4-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazole
CID 7557018
5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole
CID 34793473
1-(2,4-dimethylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7818279
N-(methylcarbamoyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7557065
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 7897833
3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
CID 2427019
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one
CID 22580137
2-[(1-methylimidazol-2-yl)methylsulfanyl]pyridine
CID 52662333

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylimidazol-2-yl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole?
The IUPAC name of 3-[(1-methylimidazol-2-yl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole (CID 71937967) is 3-[(1-methylimidazol-2-yl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(1-methylimidazol-2-yl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-[(1-methylimidazol-2-yl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole is Cc1ccc(-c2nc(SCc3nccn3C)n[nH]2)cc1.
What is the InChIKey of 3-[(1-methylimidazol-2-yl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole?
The InChIKey is DPBMEOKRWLYJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5S/c1-10-3-5-11(6-4-10)13-16-14(18-17-13)20-9-12-15-7-8-19(12)2/h3-8H,9H2,1-2H3,(H,16,17,18).
What are the key properties of 3-[(1-methylimidazol-2-yl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole?
3-[(1-methylimidazol-2-yl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole has a molecular weight of 285.38 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylimidazol-2-yl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 71937967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).